5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide

C17H26N4O — CID 155248423

IUPAC5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C#CC2CCCCCCCCC2)c(C(N)=O)c1N
InChIInChI=1S/C17H26N4O/c1-21-16(18)15(17(19)22)14(20-21)12-11-13-9-7-5-3-2-4-6-8-10-13/h13H,2-10,18H2,1H3,(H2,19,22)
InChIKeySBZULDCRUKKQCA-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.59
Rot. Bonds1

About 5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide

5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide (PubChem CID 155248423) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide
PubChem CID155248423
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide
SMILESCn1nc(C#CC2CCCCCCCCC2)c(C(N)=O)c1N
InChIInChI=1S/C17H26N4O/c1-21-16(18)15(17(19)22)14(20-21)12-11-13-9-7-5-3-2-4-6-8-10-13/h13H,2-10,18H2,1H3,(H2,19,22)
InChIKeySBZULDCRUKKQCA-UHFFFAOYSA-N
XLogP2.59
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide (CID 155248423) is 5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide is Cn1nc(C#CC2CCCCCCCCC2)c(C(N)=O)c1N.
What is the InChIKey of 5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is SBZULDCRUKKQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-21-16(18)15(17(19)22)14(20-21)12-11-13-9-7-5-3-2-4-6-8-10-13/h13H,2-10,18H2,1H3,(H2,19,22).
What are the key properties of 5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide?
5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-cyclodecylethynyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155248423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).